L-Ornithine (C5 H12 N2 O2)

bmst000194 Theoretical Data

Entry STAR file: bmst000194.str
Generated Data for: L-Ornithine
BMRB Entry DOI: doi:10.13018/BMST000194
PDB file: bmst000194

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Natural Isotopic formula weight: 132.1609800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N139.551
2C258.830
3C334.882
4C431.755
5C546.885
6N637.530
7C7188.495
8H102.229
9H110.731
10H124.386
11H132.204
12H142.963
13H152.611
14H162.987
15H173.703
16H183.533
17H190.851
18H200.337
19H216.460

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773